5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 547121
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)c(=O)[nH]c(nc1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-14-22-9-19(20(26)23-14)21(27)25-12-16-3-6-17(25)13-24(11-16)10-15-4-7-18(28-2)8-5-15/h4-5,7-9,16-17H,3,6,10-13H2,1-2H3,(H,22,23,26)/t16-,17+/m0/s1
• InChIKey: CXCNLWYLZILCMT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.104525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0915053
• LogD (pH = 7.4): -0.33555168
• Log P: 0.3610722
• 摩尔折射率: 105.9869 cm^3
• 极化性: 40.877193 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.36
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4